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@BSC-CNS-EAPM Electronic and Atomic Protein Modeling (EAPM-BSC)

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    28 repositories

    • MN_bash_runners

      Public
      A collection of bash files to launch jobs in different MareNostrum clusters
      Shell
      •
      GNU General Public License v3.0
      •5•3•0•0•Updated Jun 13, 2025Jun 13, 2025

    • BIOML-plugin

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated May 21, 2025May 21, 2025

    • EAPM-plugins

      Public
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Apr 24, 2025Apr 24, 2025

    • predig-containers

      Public
      Docker and Singularity containers for PredIG
      0•0•0•0•Updated Apr 16, 2025Apr 16, 2025

    • Immunoinformatics-plugin

      Public
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 28, 2025Mar 28, 2025

    • proteinmpnn-horus

      Public
      Unofficial ProteinMPNN for Horus
      Python
      •
      MIT License
      •0•0•0•0•Updated Mar 19, 2025Mar 19, 2025

    • esmfold-horus

      Public
      Unofficial ESMFold for Horus
      Python
      •
      MIT License
      •0•0•0•0•Updated Mar 13, 2025Mar 13, 2025

    • NetCleave

      Public
      Python
      •3•2•0•0•Updated Feb 18, 2025Feb 18, 2025

    • predig-containers-builder

      Public
      Docker containers for PredIG
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 18, 2025Feb 18, 2025

    • PredIG

      Public
      PredIG: an interpretable predictor of T-cell epitope immunogenicity
      R
      •
      GNU General Public License v2.0
      •0•0•0•0•Updated Jan 9, 2025Jan 9, 2025

    • biobb_bioml

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 3, 2024Oct 3, 2024

    • biobb_asitedesign

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 3, 2024Oct 3, 2024

    • AHATool-container

      Public
      Shell
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Apr 26, 2024Apr 26, 2024

    • ML-training

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Mar 12, 2024Mar 12, 2024

    • Neoantigens-NOAH

      Public
      Code for the method NOAH
      Python
      •0•0•0•0•Updated Feb 28, 2024Feb 28, 2024

    • FRESCO-plugins

      Public
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Feb 5, 2024Feb 5, 2024

    • AdaptivePELE

      Public
      AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
      reinforcement-learningmolecular-dynamicsmolecular-simulationmonte-carlo-simulation
      Python
      •
      MIT License
      •13•14•1•0•Updated Oct 10, 2023Oct 10, 2023

    • AsiteDesign-container

      Public
      Shell
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Oct 2, 2023Oct 2, 2023

    • biobb_ahatool

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Sep 14, 2023Sep 14, 2023

    • FOxizyme-Workshop

      Public
      Python
      •0•0•0•0•Updated May 21, 2023May 21, 2023

    • Mon-MHC

      Public
      Mon-MHC, a predictor of the MHC-I-peptide binding affinity.
      Python
      •1•1•0•0•Updated May 16, 2023May 16, 2023

    • HMMER-container

      Public
      Dockerfile
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Jan 10, 2023Jan 10, 2023

    • pele_platform-container

      Public
      Dockerfile
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Jan 2, 2023Jan 2, 2023

    • pele_platform

      Public
      Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]
      Python
      •
      Apache License 2.0
      •13•0•0•0•Updated Nov 10, 2022Nov 10, 2022

    • brewpitopes

      Public
      Set of tools to manage epitope prediction results from linear and structural origin and to integrate a pipeline of prioritization filters.
      Jupyter Notebook
      •1•0•0•0•Updated Mar 22, 2022Mar 22, 2022

    • pmx

      Public
      Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
      Python
      •
      GNU Lesser General Public License v3.0
      •71•0•0•0•Updated Oct 15, 2021Oct 15, 2021

    • frag_pele

      Public
      FrAG, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space
      Python
      •
      MIT License
      •14•0•0•0•Updated Dec 21, 2020Dec 21, 2020

    • lib_prep

      Public
      Python package to analyse and prepare libraries of chemical compounds for molecular simulations.
      Python
      •
      MIT License
      •7•0•0•0•Updated Jul 22, 2020Jul 22, 2020